[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone

C16H11Br2N3OS — CID 46285835

IUPAC[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
SMILESNc1nc(Nc2ccc(Br)cc2)sc1C(=O)c1cccc(Br)c1
InChIInChI=1S/C16H11Br2N3OS/c17-10-4-6-12(7-5-10)20-16-21-15(19)14(23-16)13(22)9-2-1-3-11(18)8-9/h1-8H,19H2,(H,20,21)
InChIKeyPUBIVBGJZVSWPI-UHFFFAOYSA-N
MW453.16 g/mol
LogP5.22
Rot. Bonds4

About [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone

[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone (PubChem CID 46285835) has the molecular formula C16H11Br2N3OS and a molecular weight of 453.16 g/mol. Its IUPAC name is [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
PubChem CID46285835
Molecular FormulaC16H11Br2N3OS
Molecular Weight453.16 g/mol
Exact Mass450.90
IUPAC Name[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
SMILESNc1nc(Nc2ccc(Br)cc2)sc1C(=O)c1cccc(Br)c1
InChIInChI=1S/C16H11Br2N3OS/c17-10-4-6-12(7-5-10)20-16-21-15(19)14(23-16)13(22)9-2-1-3-11(18)8-9/h1-8H,19H2,(H,20,21)
InChIKeyPUBIVBGJZVSWPI-UHFFFAOYSA-N
XLogP5.22
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349
[4-amino-2-(2-methoxyanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 50761442
[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285848
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone
CID 46285782
[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
CID 20590571
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
4-[[4-amino-5-(pyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 73347326
[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
CID 142830675
[4-amino-2-(4-methylanilino)-1,3-thiazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 46285574
4-[[4-amino-5-(pyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]benzonitrile
CID 71662401

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The IUPAC name of [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone (CID 46285835) is [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone is Nc1nc(Nc2ccc(Br)cc2)sc1C(=O)c1cccc(Br)c1.
What is the InChIKey of [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
The InChIKey is PUBIVBGJZVSWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3OS/c17-10-4-6-12(7-5-10)20-16-21-15(19)14(23-16)13(22)9-2-1-3-11(18)8-9/h1-8H,19H2,(H,20,21).
What are the key properties of [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone?
[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone has a molecular weight of 453.16 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 46285835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).